pyvib2 1.1

spectra, written in pure Python. The program was developed by Maxim Fedorovsky during his Ph.D. thesis work in Prof. Werner Hug’s research group. PyVib2 permits the automatic correlation of vibrational motions of molecules thereby allowing an understanding of Raman, Raman optical activity (ROA), infrared vibrational absorption (IR), and vibrational circular dichroism (VCD) spectra. The versatile representation of vibrational motions, the visualization techniques of Raman/ROA and IR/VCD generation in molecules and the production of publication quality spectra, are features of PyVib2.

Output files of Raman/ROA and IR/VCD calculations, produced with the DALTON and Gaussian quantum chemistry packages, can be directly opened. Files in the MOLDEN and XMol XYZ format can be imported and exported. A variety of formats (JPEG, TIFF, PNG, PNM, PS, PDF, Animated GIF, FLI) are available to the user for saving results.

All the functionalities are accessible via the pyviblib class library.